Los Alamos National Laboratory
Extreme Close-Up

Scientists Simulated Every Single Atom of a Single Gene

byDan Robitzski
4. 23. 19
Los Alamos National Laboratory

It models a billion moving parts at once.

Close-Up

Scientists at the Los Alamos National Laboratory say they built a simulation that models the behavior of every single atom in a single human gene. That means a billion moving parts all at once — a feat so complex that the scientists say they need to wait for a new generation of supercomputers if they want to model an entire chromosome or, better yet, the human genome.

All the same, the model could give scientists new insights into how DNA molecules behave on a regular basis, according to their research, published last week in Journal of Computational Chemistry — the simulation isn’t just for computational bragging rights, but is also a tool that could lead to new medicine.

Atomic Medicine

By understanding the behavior of every single atom of DNA, the scientists could unravel new medical discoveries.

“It is important to understand DNA at this level of detail because we want to understand precisely how genes turn on and off,” Los Alamos biologist Karissa Sanbonmatsu said in a press release. “Knowing how this happens could unlock the secrets to how many diseases occur.”

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First Steps

For now, the simulation is incredibly slow. It can model just one nanosecond of molecular activity per day, according to the paper.

That’s far below the speed of biomedical simulations designed with practicality in mind, which suggests that the scientists stretched their computational power to the absolute limit in order to model all billion atoms at once.

“Right now, we were able to model an entire gene with the help of the Trinity supercomputer at Los Alamos,” Los Alamos physicist Anna Lappala said in the press release. “In the future, we’ll be able to make use of exascale supercomputers, which will give us a chance to model the full genome.”

READ MORE: Scientists create first billion-atom biomolecular simulation [Los Alamos Newsroom via Phys.org]

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More on supercomputers: America Now Has The Fastest Supercomputer In The World. Here’s Why That Actually Matters


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